4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile

C22H21N5O — CID 95335386

IUPAC4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)C[C@H]3c2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C22H21N5O/c23-13-16-3-5-17(6-4-16)15-27-10-7-22(8-11-27)12-19(22)21-25-20(26-28-21)18-2-1-9-24-14-18/h1-6,9,14,19H,7-8,10-12,15H2/t19-/m0/s1
InChIKeyQNVQLENPDAGLLH-IBGZPJMESA-N
MW371.44 g/mol
LogP3.77
Rot. Bonds4

About 4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile

4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile (PubChem CID 95335386) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
PubChem CID95335386
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC3(CC2)C[C@H]3c2nc(-c3cccnc3)no2)cc1
InChIInChI=1S/C22H21N5O/c23-13-16-3-5-17(6-4-16)15-27-10-7-22(8-11-27)12-19(22)21-25-20(26-28-21)18-2-1-9-24-14-18/h1-6,9,14,19H,7-8,10-12,15H2/t19-/m0/s1
InChIKeyQNVQLENPDAGLLH-IBGZPJMESA-N
XLogP3.77
TPSA78.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile (CID 95335386) is 4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCC3(CC2)C[C@H]3c2nc(-c3cccnc3)no2)cc1.
What is the InChIKey of 4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
The InChIKey is QNVQLENPDAGLLH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N5O/c23-13-16-3-5-17(6-4-16)15-27-10-7-22(8-11-27)12-19(22)21-25-20(26-28-21)18-2-1-9-24-14-18/h1-6,9,14,19H,7-8,10-12,15H2/t19-/m0/s1.
What are the key properties of 4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile?
4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile has a molecular weight of 371.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methyl]benzonitrile is sourced from PubChem (CID 95335386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).